2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile

C16H14ClFN2 — CID 103912626

IUPAC2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
SMILESCC(NCc1cc(F)ccc1C#N)c1cccc(Cl)c1
InChIInChI=1S/C16H14ClFN2/c1-11(12-3-2-4-15(17)7-12)20-10-14-8-16(18)6-5-13(14)9-19/h2-8,11,20H,10H2,1H3
InChIKeyDRWDNJSLFBIPFP-UHFFFAOYSA-N
MW288.75 g/mol
LogP4.20
Rot. Bonds4

About 2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile

2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile (PubChem CID 103912626) has the molecular formula C16H14ClFN2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
PubChem CID103912626
Molecular FormulaC16H14ClFN2
Molecular Weight288.75 g/mol
Exact Mass288.08
IUPAC Name2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
SMILESCC(NCc1cc(F)ccc1C#N)c1cccc(Cl)c1
InChIInChI=1S/C16H14ClFN2/c1-11(12-3-2-4-15(17)7-12)20-10-14-8-16(18)6-5-13(14)9-19/h2-8,11,20H,10H2,1H3
InChIKeyDRWDNJSLFBIPFP-UHFFFAOYSA-N
XLogP4.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904571
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904569
4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile
CID 103912525
3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
CID 103578375
(1S)-1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 28649455
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81372333
(1S)-N-[(4-chloro-2-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 104979988
N-[(4-chloro-2-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 114841425
1-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 43181407
N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 115761361
(1R)-1-(3-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791968
4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904601

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile (CID 103912626) is 2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile is CC(NCc1cc(F)ccc1C#N)c1cccc(Cl)c1.
What is the InChIKey of 2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile?
The InChIKey is DRWDNJSLFBIPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2/c1-11(12-3-2-4-15(17)7-12)20-10-14-8-16(18)6-5-13(14)9-19/h2-8,11,20H,10H2,1H3.
What are the key properties of 2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile?
2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile has a molecular weight of 288.75 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103912626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).